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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:13:08 UTC

Update Date

2021-09-26 23:07:50 UTC

HMDB ID

HMDB0254073

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid

Description

6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112115132D          

 27 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -3.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -5.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0254073
     RDKit          3D
6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2...
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6987    1.9308   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    1.0875   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.6894   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.9675    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.3941    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.0051   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -0.2878   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.9982   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.7038    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -0.9666    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   -0.6624    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -0.0943    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.1692    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.7640   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645    0.9964   -1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    1.0766    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.1533   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -2.3266   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.1369   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.2965    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -2.0883    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -2.2812   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.5796    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    0.7645   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.6441    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    3.0066   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.7698    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    2.1054    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    1.5199   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    2.9517   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    2.7719   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -2.1009   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -1.4078    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.8462    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.1676    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    0.4110    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -2.9976   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.9152   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.8116   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.9465   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -2.5174    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -2.9052    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.4142    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.1044   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -1.7717   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -2.6459   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.4781    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360   -1.1943    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    1.2449    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.6576   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    3.7264    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    3.3100   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    2.9387   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.9446    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    0.8335    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    2.5819    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
  8 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7  2  1  0
 19  8  1  0
 25  4  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END


  Mrv1652309112115132D          

 27 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -3.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -5.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254073

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=CC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO2/c1-15-13-17-18(23(4,5)10-9-22(17,2)3)14-16(15)24(11-12-24)20-8-6-7-19(25-20)21(26)27/h6-8,13-14H,9-12H2,1-5H3,(H,26,27)

> <INCHI_KEY>
VUJSLOPLJLIJEP-UHFFFAOYSA-N

> <FORMULA>
C24H29NO2

> <MOLECULAR_WEIGHT>
363.501

> <EXACT_MASS>
363.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.970595395998245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
5.313416451982915

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9748904331611996

> <JCHEM_PKA_STRONGEST_BASIC>
4.9575729680978835

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
118.4372

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254073
     RDKit          3D
6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2...
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6987    1.9308   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    1.0875   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.6894   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.9675    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.3941    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.0051   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -0.2878   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.9982   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.7038    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -0.9666    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   -0.6624    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -0.0943    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.1692    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.7640   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645    0.9964   -1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    1.0766    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.1533   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -2.3266   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.1369   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.2965    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -2.0883    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -2.2812   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.5796    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    0.7645   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.6441    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    3.0066   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.7698    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    2.1054    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    1.5199   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    2.9517   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    2.7719   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -2.1009   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -1.4078    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.8462    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.1676    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    0.4110    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -2.9976   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.9152   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.8116   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.9465   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -2.5174    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -2.9052    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.4142    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.1044   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -1.7717   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -2.6459   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.4781    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360   -1.1943    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    1.2449    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.6576   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    3.7264    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    3.3100   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    2.9387   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.9446    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    0.8335    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    2.5819    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
  8 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7  2  1  0
 19  8  1  0
 25  4  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.944   1.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.390   1.360   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.184  -3.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.657  -1.900   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.141  -4.527   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.624  -4.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.097  -6.242   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.087  -7.421   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.604  -7.154   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -3.131  -5.707   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.594  -8.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.067  -9.781   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.110  -8.066   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   14   15                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    3   17   18   19                                             
CONECT   17   16   18                                                       
CONECT   18   17   16                                                       
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0254073
HETATM    1  C1  UNL     1       1.699   1.931  -0.782  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.504   1.088  -0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.711   1.689  -0.223  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.868   0.967   0.071  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.788  -0.394   0.111  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.569  -1.005  -0.139  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.572  -0.288  -0.428  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.859  -0.998  -0.685  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.001  -0.704   0.213  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.984  -0.967   1.553  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.085  -0.662   2.313  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.191  -0.094   1.705  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.197   0.169   0.337  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.367   0.764  -0.272  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.364   0.996  -1.496  1.00  0.00           O  
HETATM   16  O2  UNL     1       7.480   1.077   0.474  1.00  0.00           O  
HETATM   17  N1  UNL     1       4.097  -0.153  -0.327  1.00  0.00           N  
HETATM   18  C15 UNL     1       1.854  -2.327  -1.323  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.165  -1.137  -2.162  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.951  -1.297   0.411  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.565  -2.088   1.646  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.026  -2.281  -0.764  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.243  -0.580   0.526  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.260   0.764  -0.162  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.158   1.644   0.336  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.231   3.007  -0.291  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.294   1.770   1.858  1.00  0.00           C  
HETATM   28  H1  UNL     1       2.304   2.105   0.125  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.276   1.520  -1.633  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.370   2.952  -1.126  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.777   2.772  -0.255  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.534  -2.101  -0.100  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.111  -1.408   1.995  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.135  -0.846   3.384  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.093   0.168   2.264  1.00  0.00           H  
HETATM   36  H9  UNL     1       8.088   0.411   0.930  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.727  -2.998  -1.128  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.925  -2.915  -1.483  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.419  -0.812  -2.910  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.219  -0.947  -2.498  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.451  -2.517   2.161  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.865  -2.905   1.363  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.038  -1.414   2.349  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.322  -3.104  -0.540  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.634  -1.772  -1.667  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.065  -2.646  -0.898  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.595  -0.478   1.586  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.036  -1.194   0.026  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.233   1.245   0.115  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.260   0.658  -1.252  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.665   3.726   0.335  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.292   3.310  -0.331  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.865   2.939  -1.329  1.00  0.00           H  
HETATM   54  H27 UNL     1      -4.326   1.945   2.172  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.870   0.834   2.276  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.596   2.582   2.188  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    7
CONECT    3    4   31
CONECT    4    5    5   25
CONECT    5    6   20
CONECT    6    7    7   32
CONECT    7    8
CONECT    8    9   18   19
CONECT    9   10   10   17
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   36
CONECT   18   19   37   38
CONECT   19   39   40
CONECT   20   21   22   23
CONECT   21   41   42   43
CONECT   22   44   45   46
CONECT   23   24   47   48
CONECT   24   25   49   50
CONECT   25   26   27
CONECT   26   51   52   53
CONECT   27   54   55   56
END

HMDB0254073
     RDKit          3D
6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2...
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6987    1.9308   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    1.0875   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.6894   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.9675    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.3941    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.0051   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -0.2878   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.9982   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.7038    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -0.9666    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   -0.6624    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -0.0943    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.1692    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.7640   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645    0.9964   -1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    1.0766    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.1533   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -2.3266   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.1369   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.2965    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -2.0883    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -2.2812   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.5796    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    0.7645   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.6441    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    3.0066   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.7698    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    2.1054    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    1.5199   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    2.9517   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    2.7719   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -2.1009   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -1.4078    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.8462    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.1676    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    0.4110    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -2.9976   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.9152   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.8116   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.9465   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -2.5174    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -2.9052    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.4142    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.1044   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -1.7717   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -2.6459   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.4781    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360   -1.1943    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    1.2449    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.6576   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    3.7264    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    3.3100   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    2.9387   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.9446    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    0.8335    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    2.5819    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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  8 18  1  0
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  5 20  1  0
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 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7  2  1  0
 19  8  1  0
 25  4  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
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 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
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 24 49  1  0
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 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylate	Generator

Chemical Formula

C₂₄H₂₉NO₂

Average Molecular Weight

363.501

Monoisotopic Molecular Weight

363.219829178

IUPAC Name

6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid

Traditional Name

6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=CC(=N1)C(O)=O

InChI Identifier

InChI=1S/C24H29NO2/c1-15-13-17-18(23(4,5)10-9-22(17,2)3)14-16(15)24(11-12-24)20-8-6-7-19(25-20)21(26)27/h6-8,13-14H,9-12H2,1-5H3,(H,26,27)

InChI Key

VUJSLOPLJLIJEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.61	ALOGPS
logP	5.31	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	0.97	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.44 m³·mol⁻¹	ChemAxon
Polarizability	41.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.672	30932474
DeepCCS	[M-H]-	188.314	30932474
DeepCCS	[M-2H]-	222.185	30932474
DeepCCS	[M+Na]+	197.414	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid	CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=CC(=N1)C(O)=O	3485.1	Standard polar	33892256
6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid	CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=CC(=N1)C(O)=O	2815.3	Standard non polar	33892256
6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid	CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=CC(=N1)C(O)=O	2840.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-0039000000-293ec08191bafd0ea17e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101148308

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid (HMDB0254073)

MOL for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

3D MOL for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

3D SDF for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

3D-SDF for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

PDB for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

3D PDB for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

SMILES for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

INCHI for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

Structure for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

3D Structure for HMDB0254073 (6-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra